N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;pyridin-3-ylmethyl N-[[4-[2-(2-methylphenyl)acetyl]phenyl]methyl]carbamate

C46H42N8O4 — CID 123743209

About N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;pyridin-3-ylmethyl N-[[4-[2-(2-methylphenyl)acetyl]phenyl]methyl]carbamate

N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;pyridin-3-ylmethyl N-[[4-[2-(2-methylphenyl)acetyl]phenyl]methyl]carbamate (PubChem CID 123743209) has the molecular formula C46H42N8O4 and a molecular weight of 770.89 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;pyridin-3-ylmethyl N-[[4-[2-(2-methylphenyl)acetyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;pyridin-3-ylmethyl N-[[4-[2-(2-methylphenyl)acetyl]phenyl]methyl]carbamate
• PubChem CID: 123743209
• Molecular Formula: C46H42N8O4
• Molecular Weight: 770.89 g/mol
• Exact Mass: 770.33
• IUPAC Name: N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;pyridin-3-ylmethyl N-[[4-[2-(2-methylphenyl)acetyl]phenyl]methyl]carbamate
• SMILES: Cc1ccccc1CC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
• InChI: InChI=1S/C23H20N6O.C23H22N2O3/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18;1-17-5-2-3-7-21(17)13-22(26)20-10-8-18(9-11-20)15-25-23(27)28-16-19-6-4-12-24-14-19/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29);2-12,14H,13,15-16H2,1H3,(H,25,27)
• InChIKey: JVEQTQCTFIVJHA-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 174.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.89
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;pyridin-3-ylmethyl N-[[4-[2-(2-methylphenyl)acetyl]phenyl]methyl]carbamate?

The IUPAC name of N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;pyridin-3-ylmethyl N-[[4-[2-(2-methylphenyl)acetyl]phenyl]methyl]carbamate (CID 123743209) is N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;pyridin-3-ylmethyl N-[[4-[2-(2-methylphenyl)acetyl]phenyl]methyl]carbamate.

What is the SMILES notation for N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;pyridin-3-ylmethyl N-[[4-[2-(2-methylphenyl)acetyl]phenyl]methyl]carbamate?

The canonical SMILES for N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;pyridin-3-ylmethyl N-[[4-[2-(2-methylphenyl)acetyl]phenyl]methyl]carbamate is Cc1ccccc1CC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;pyridin-3-ylmethyl N-[[4-[2-(2-methylphenyl)acetyl]phenyl]methyl]carbamate?

The InChIKey is JVEQTQCTFIVJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O.C23H22N2O3/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18;1-17-5-2-3-7-21(17)13-22(26)20-10-8-18(9-11-20)15-25-23(27)28-16-19-6-4-12-24-14-19/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29);2-12,14H,13,15-16H2,1H3,(H,25,27).

What are the key properties of N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;pyridin-3-ylmethyl N-[[4-[2-(2-methylphenyl)acetyl]phenyl]methyl]carbamate?

N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;pyridin-3-ylmethyl N-[[4-[2-(2-methylphenyl)acetyl]phenyl]methyl]carbamate has a molecular weight of 770.89 g/mol, XLogP of 8.23, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;pyridin-3-ylmethyl N-[[4-[2-(2-methylphenyl)acetyl]phenyl]methyl]carbamate is sourced from PubChem (CID 123743209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).